CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-236.273318
Energy at 298.15K	-236.288574
HF Energy	-235.387600
Nuclear repulsion energy	254.441209

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3019	34.96
2	A	3219	3015	25.39
3	A	3217	3013	49.81
4	A	3213	3009	31.40
5	A	3208	3004	54.00
6	A	3204	3000	4.61
7	A	3178	2977	25.81
8	A	3143	2943	17.02
9	A	3123	2924	32.26
10	A	3120	2922	28.05
11	A	3117	2919	20.68
12	A	3113	2916	23.73
13	A	3101	2904	16.72
14	A	3089	2893	14.14
15	A	1571	1471	10.31
16	A	1567	1467	1.52
17	A	1564	1464	1.67
18	A	1560	1461	7.50
19	A	1554	1455	1.70
20	A	1551	1452	0.65
21	A	1548	1450	0.49
22	A	1535	1437	0.09
23	A	1470	1376	3.76
24	A	1465	1372	2.05
25	A	1452	1360	4.80
26	A	1445	1354	1.68
27	A	1414	1325	1.88
28	A	1399	1310	0.47
29	A	1368	1281	0.51
30	A	1333	1248	1.36
31	A	1312	1228	2.05
32	A	1247	1167	0.09
33	A	1236	1157	1.86
34	A	1210	1133	1.42
35	A	1126	1055	0.34
36	A	1094	1025	0.38
37	A	1056	989	0.08
38	A	1007	943	2.35
39	A	1000	937	0.61
40	A	955	894	1.24
41	A	935	876	0.57
42	A	888	832	0.80
43	A	847	793	0.47
44	A	762	713	1.96
45	A	461	431	0.02
46	A	450	421	0.12
47	A	386	361	0.11
48	A	331	310	0.01
49	A	271	254	0.00
50	A	261	244	0.00
51	A	240	225	0.01
52	A	184	172	0.01
53	A	114	106	0.01
54	A	77	72	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42755.0 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 40040.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G**

A	B	C
0.22281	0.05751	0.04937

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.822	-0.224	0.138
H2	3.654	0.409	-0.168
H3	2.874	-0.348	1.220
H4	2.962	-1.206	-0.316
C5	-1.423	1.371	0.190
H6	-0.720	2.131	-0.149
H7	-2.418	1.669	-0.141
H8	-1.420	1.370	1.282
C9	1.481	0.377	-0.273
H10	1.388	1.374	0.161
H11	1.456	0.507	-1.359
C12	0.301	-0.491	0.153
H13	0.277	-0.559	1.247
C14	-1.068	-0.016	-0.341
H15	-1.026	0.039	-1.435
C16	-2.150	-1.023	0.041
H17	-1.924	-2.014	-0.356
H18	-2.226	-1.105	1.127
H19	-3.125	-0.719	-0.341
H20	0.468	-1.510	-0.212

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	C14	H15	C16	H17	H18	H19	H20
C1		1.0895	1.0902	1.0902	4.5344	4.2628	5.5781	4.6732	1.5251	2.1473	2.1542	2.5349	2.7954	3.9244	4.1646	5.0361	5.0958	5.2186	5.9861	2.7045
H2	1.0895		1.7624	1.7628	5.1792	4.7006	6.2013	5.3633	2.1752	2.4849	2.5021	3.4866	3.7865	4.7441	4.8623	5.9815	6.0844	6.2084	6.8741	3.7194
H3	1.0902	1.7624		1.7610	4.7408	4.5752	5.8243	4.6248	2.1663	2.5090	3.0646	2.7892	2.6051	4.2524	4.7331	5.2042	5.3177	5.1569	6.2095	3.0313
H4	1.0902	1.7628	1.7610		5.1109	4.9718	6.1024	5.3279	2.1675	3.0594	2.5083	2.7951	3.1729	4.2021	4.3248	5.1276	4.9529	5.3861	6.1063	2.5147
C5	4.5344	5.1792	4.7408	5.1109		1.0888	1.0904	1.0921	3.1044	2.8103	3.3807	2.5378	2.7805	1.5268	2.1383	2.5072	3.4652	2.7671	2.7480	3.4696
H6	4.2628	4.7006	4.5752	4.9718	1.0888		1.7600	1.7649	2.8176	2.2606	2.9723	2.8301	3.1900	2.1833	2.4750	3.4686	4.3212	3.7907	3.7345	3.8305
H7	5.5781	6.2013	5.8243	6.1024	1.0904	1.7600		1.7637	4.1102	3.8290	4.2236	3.4849	3.7620	2.1681	2.5039	2.7117	3.7218	3.0561	2.4988	4.2942
H8	4.6732	5.3633	4.6248	5.3279	1.0921	1.7649	1.7637		3.4383	3.0228	3.9982	2.7749	2.5694	2.1628	3.0509	2.7935	3.7931	2.6084	3.1481	3.7539
C9	1.5251	2.1752	2.1663	2.1675	3.1044	2.8176	4.1102	3.4383		1.0915	1.0937	1.5263	2.1530	2.5804	2.7839	3.9046	4.1618	4.2313	4.7354	2.1426
H10	2.1473	2.4849	2.5090	3.0594	2.8103	2.2606	3.8290	3.0228	1.0915		1.7506	2.1588	2.4793	2.8657	3.1863	4.2749	4.7656	4.4877	4.9996	3.0498
H11	2.1542	2.5021	3.0646	2.5083	3.3807	2.9723	4.2236	3.9982	1.0937	1.7506		2.1486	3.0518	2.7712	2.5266	4.1595	4.3343	4.7260	4.8498	2.5219
C12	2.5349	3.4866	2.7892	2.7951	2.5378	2.8301	3.4849	2.7749	1.5263	2.1588	2.1486		1.0961	1.5308	2.1356	2.5102	2.7435	2.7768	3.4685	1.0950
H13	2.7954	3.7865	2.6051	3.1729	2.7805	3.1900	3.7620	2.5694	2.1530	2.4793	3.0518	1.0961		2.1505	3.0405	2.7499	3.0874	2.5655	3.7580	1.7521
C14	3.9244	4.7441	4.2524	4.2021	1.5268	2.1833	2.1681	2.1628	2.5804	2.8657	2.7712	1.5308	2.1505		1.0961	1.5268	2.1738	2.1637	2.1738	2.1468
H15	4.1646	4.8623	4.7331	4.3248	2.1383	2.4750	2.5039	3.0509	2.7839	3.1863	2.5266	2.1356	3.0405	1.0961		2.1373	2.4867	3.0511	2.4850	2.4747
C16	5.0361	5.9815	5.2042	5.1276	2.5072	3.4686	2.7117	2.7935	3.9046	4.2749	4.1595	2.5102	2.7499	1.5268	2.1373		1.0903	1.0916	1.0904	2.6747
H17	5.0958	6.0844	5.3177	4.9529	3.4652	4.3212	3.7218	3.7931	4.1618	4.7656	4.3343	2.7435	3.0874	2.1738	2.4867	1.0903		1.7645	1.7654	2.4489
H18	5.2186	6.2084	5.1569	5.3861	2.7671	3.7907	3.0561	2.6084	4.2313	4.4877	4.7260	2.7768	2.5655	2.1637	3.0511	1.0916	1.7645		1.7638	3.0357
H19	5.9861	6.8741	6.2095	6.1063	2.7480	3.7345	2.4988	3.1481	4.7354	4.9996	4.8498	3.4685	3.7580	2.1738	2.4850	1.0904	1.7654	1.7638		3.6810
H20	2.7045	3.7194	3.0313	2.5147	3.4696	3.8305	4.2942	3.7539	2.1426	3.0498	2.5219	1.0950	1.7521	2.1468	2.4747	2.6747	2.4489	3.0357	3.6810

picture of Pentane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	H10	109.178	C1	C9	H11	109.590
C1	C9	C12	112.352	H2	C1	H3	107.903
H2	C1	H4	107.944	H2	C1	C9	111.507
H3	C1	H4	107.734	H3	C1	C9	110.751
H4	C1	C9	110.853	C5	C14	C12	112.201
C5	C14	H15	108.097	C5	C14	C16	110.379
H6	C5	H7	107.723	H6	C5	H8	108.046
H6	C5	C14	112.088	H7	C5	H8	107.826
H7	C5	C14	110.763	H8	C5	C14	110.243
C9	C12	H13	109.271	C9	C12	C14	115.151
C9	C12	H20	108.534	H10	C9	H11	106.473
H10	C9	C12	110.001	H11	C9	C12	109.073
C12	C14	H15	107.627	C12	C14	C16	110.365
H13	C12	C14	108.768	H13	C12	H20	106.193
C14	C12	H20	108.550	C14	C16	H17	111.225
C14	C16	H18	110.341	C14	C16	H19	111.226
H15	C14	C16	108.016	H17	C16	H18	107.936
H17	C16	H19	108.106	H18	C16	H19	107.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)

using model chemistry: MP2/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H14 (Pentane, 2-methyl-)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)